1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one

C13H21NO2 — CID 143964287

IUPAC1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one
SMILESC/C=C(\C=C/C(C)CN1CCCC1=O)OC
InChIInChI=1S/C13H21NO2/c1-4-12(16-3)8-7-11(2)10-14-9-5-6-13(14)15/h4,7-8,11H,5-6,9-10H2,1-3H3/b8-7-,12-4+
InChIKeyVQULFBMNWIZJBE-GGRVGPCSSA-N
MW223.32 g/mol
LogP2.35
Rot. Bonds5

About 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one

1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one (PubChem CID 143964287) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one
PubChem CID143964287
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one
SMILESC/C=C(\C=C/C(C)CN1CCCC1=O)OC
InChIInChI=1S/C13H21NO2/c1-4-12(16-3)8-7-11(2)10-14-9-5-6-13(14)15/h4,7-8,11H,5-6,9-10H2,1-3H3/b8-7-,12-4+
InChIKeyVQULFBMNWIZJBE-GGRVGPCSSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,4Z)-6-ethoxy-3-(fluoromethylidene)-1-pyrrolidin-1-ylhepta-4,6-dien-1-one
CID 169663529
1-(3-Cyclohexa-1,5-dien-1-yloxypropyl)pyrrolidine-2,5-dione
CID 21959200
2-(bromomethyl)-6-methoxy-3a,7a-dihydro-3H-isoindol-1-one
CID 70313445
6-methoxy-1,3-dimethyl-3,8-dihydro-2H-azonin-9-one
CID 91512361
1-[(5E)-7-methoxy-4-oxoocta-5,7-dienyl]pyrrolidin-2-one
CID 134570285
N-[(3Z,5E)-5-methoxy-2-methylocta-3,5-dienyl]butanamide
CID 142275229
1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate
CID 143964286
1-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one
CID 164736857
1-[2-[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]pyrrolidin-2-one
CID 166649009
1-(2-Cyclohexa-1,5-dien-1-yloxyethyl)pyrrolidin-2-one
CID 167001307
(2R,3Z)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-oxopyrrolidin-1-yl)methyl]hexa-3,5-dienenitrile
CID 167185231
ethane;(3Z,4E)-4-ethylidene-3-(1-methoxyprop-2-enylidene)-1-methylpyrrolidin-2-one
CID 167507972

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one (CID 143964287) is 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one is C/C=C(\C=C/C(C)CN1CCCC1=O)OC.
What is the InChIKey of 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one?
The InChIKey is VQULFBMNWIZJBE-GGRVGPCSSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-12(16-3)8-7-11(2)10-14-9-5-6-13(14)15/h4,7-8,11H,5-6,9-10H2,1-3H3/b8-7-,12-4+.
What are the key properties of 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one?
1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one is sourced from PubChem (CID 143964287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).